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Er2In5I12

Alexandria ALEX

Alex-ID: agm005658353 · Space group: C2/m (#12)

Basic Information

Formula
Er2In5I12
Alex-ID
agm005658353
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
850.64
ų
Cell a
8.8475
Å
Cell b
10.4430
Å
Cell c
10.7782
Å
α angle
107.55
°
β angle
90.00
°
γ angle
115.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2In5I12
Er
2.00 · 10.5%
In
5.00 · 26.3%
I
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0578
eV/atom
Formation energy
-0.7929
eV/atom
Corrected total energy
-56.6412
eV
Raw total energy
-56.6412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3402
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_109_spg12

Decomposition

InI InI2 ErI3

Computed at

2023-06-25 22:10:24.701290

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005658353).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005658353
data_agm005658353
_cell_length_a     8.84747
_cell_length_b     10.44297
_cell_length_c     10.77820
_cell_angle_alpha  107.54867
_cell_angle_beta   90.00001
_cell_angle_gamma  115.06263
_cell_volume       850.63846
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Er1 Er 0.74463 1.00000 1.00000 1.00000
  Er2 Er 0.25537 0.00000 0.00000 1.00000
  In1 In 0.27617 0.55234 0.62831 1.00000
  In2 In 0.31733 0.63466 0.18008 1.00000
  In3 In 0.00000 0.00000 0.50000 1.00000
  In4 In 0.68267 0.36534 0.81992 1.00000
  In5 In 0.72383 0.44766 0.37169 1.00000
  I1 I 0.00192 0.00385 0.19142 1.00000
  I2 I 0.09564 0.66880 0.91120 1.00000
  I3 I 0.57316 0.66880 0.91120 1.00000
  I4 I 0.11526 0.74470 0.43615 1.00000
  I5 I 0.62945 0.74470 0.43615 1.00000
  I6 I 0.49301 0.98601 0.79652 1.00000
  I7 I 0.50699 0.01399 0.20348 1.00000
  I8 I 0.88474 0.25530 0.56385 1.00000
  I9 I 0.37055 0.25530 0.56385 1.00000
  I10 I 0.90436 0.33120 0.08880 1.00000
  I11 I 0.42684 0.33120 0.08880 1.00000
  I12 I 0.99808 0.99615 0.80858 1.00000
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